1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

C40H68N2O6 — CID 144550573

About 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol

1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (PubChem CID 144550573) has the molecular formula C40H68N2O6 and a molecular weight of 672.99 g/mol. Its IUPAC name is 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
• PubChem CID: 144550573
• Molecular Formula: C40H68N2O6
• Molecular Weight: 672.99 g/mol
• Exact Mass: 672.51
• IUPAC Name: 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol
• SMILES: CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(C7CN(CCOC)C7)CCO6)CCC56CC46CCC23C)O1)C(C)(C)O
• InChI: InChI=1S/C40H68N2O6/c1-8-45-35(37(4,5)43)30-11-9-28-31(47-30)21-29-27-10-12-32-36(2,3)33(13-14-40(32)25-39(27,40)16-15-38(28,29)6)48-34-24-42(18-20-46-34)26-22-41(23-26)17-19-44-7/h26-35,43H,8-25H2,1-7H3
• InChIKey: SZSHINXLUGBSIB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol (CID 144550573) is 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is CCOC(C1CCC2C(CC3C4CCC5C(C)(C)C(OC6CN(C7CN(CCOC)C7)CCO6)CCC56CC46CCC23C)O1)C(C)(C)O.

What is the InChIKey of 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?

The InChIKey is SZSHINXLUGBSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N2O6/c1-8-45-35(37(4,5)43)30-11-9-28-31(47-30)21-29-27-10-12-32-36(2,3)33(13-14-40(32)25-39(27,40)16-15-38(28,29)6)48-34-24-42(18-20-46-34)26-22-41(23-26)17-19-44-7/h26-35,43H,8-25H2,1-7H3.

What are the key properties of 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol?

1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol has a molecular weight of 672.99 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-1-[18-[4-[1-(2-methoxyethyl)azetidin-3-yl]morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 144550573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).